Basic information about inhibitors

IPAD-DB ID	S01283
Name	(3-(1-(4-Amino-3-methyl-5-sulphonatophenyl)-1-(4-amino-3-sulphonatophenyl) methylene)cyclohexa-1, 4-dienesulphonic acid)
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 1 7 N 3 N a 2 O 9 S 3
Molecular Weight	585.5 g/mol
IUPAC Name	disodium;(3Z)-3-[(4-amino-3-sulfonatophenyl)
InChI	InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30, 31)32)19(11-2-4-14(21)16(7-11)33(24, 25)26)12-3-5-15(22)17(8-12)34(27, 28)29;;/h2-9, 23H, 21-22H2, 1H3, (H, 24, 25, 26)(H, 27, 28, 29)(H, 30, 31, 32);;/q;2*+1/p-2
InChIKey	WZRZTHMJPHPAMU-UHFFFAOYSA-L
Canonical SMILES	CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)[O-].[Na+].[Na+]
PubChem CID	5464362
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	IAPP
Effects	An effective inhibitor of amyloid formation by IAPP, and also confers protection from the toxic effects of human IAPP in cell culture
Research Models	In INS-1 cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	585.54
Hac(Computed by SwissADME)	37
Volume(Computed by ADMETlab 2.0)	467.435
Density(Computed by ADMETlab 2.0)	1.153
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	-2
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.192
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.23
LogD(Computed by ADMETlab 2.0)	-0.665

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.123
TPSA(Computed by SwissADME)	269.8
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.99

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.11